REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1icj_1_B DATA FIRST_RESID 501 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.618 174.600 0.029 0.000 1.055 501 S CA 0.000 58.216 58.200 0.027 0.000 1.107 501 S CB 0.000 63.209 63.200 0.016 0.000 0.593 502 V N 3.184 123.113 119.914 0.026 0.000 2.406 502 V HA 0.394 4.514 4.120 0.000 0.000 0.272 502 V C -0.071 176.027 176.094 0.007 0.000 1.043 502 V CA -0.359 61.955 62.300 0.023 0.000 0.915 502 V CB 0.472 32.312 31.823 0.029 0.000 0.988 502 V HN 0.661 nan 8.190 nan 0.000 0.466 503 L N 3.944 125.164 121.223 -0.004 0.000 2.399 503 L HA 0.497 4.837 4.340 0.000 0.000 0.265 503 L C 0.392 177.249 176.870 -0.022 0.000 1.089 503 L CA -0.459 54.370 54.840 -0.018 0.000 0.802 503 L CB 0.868 42.908 42.059 -0.032 0.000 1.180 503 L HN 0.585 nan 8.230 nan 0.000 0.454 504 Q N 1.115 120.896 119.800 -0.031 0.000 2.304 504 Q HA 0.285 4.625 4.340 0.000 0.000 0.260 504 Q C -1.212 174.759 176.000 -0.049 0.000 0.965 504 Q CA -0.493 55.284 55.803 -0.043 0.000 0.898 504 Q CB 1.474 30.179 28.738 -0.055 0.000 1.196 504 Q HN 0.433 nan 8.270 nan 0.000 0.402 505 V N 6.075 125.963 119.914 -0.043 0.000 2.432 505 V HA 0.214 4.334 4.120 0.000 0.000 0.275 505 V C 0.331 176.401 176.094 -0.040 0.000 1.043 505 V CA -0.496 61.795 62.300 -0.015 0.000 0.925 505 V CB 0.984 32.838 31.823 0.052 0.000 0.985 505 V HN 0.746 nan 8.190 nan 0.000 0.466 506 L N 5.648 126.864 121.223 -0.012 0.000 2.456 506 L HA 0.346 4.686 4.340 0.000 0.000 0.272 506 L C 0.262 177.231 176.870 0.164 0.000 1.189 506 L CA 0.055 54.894 54.840 -0.002 0.000 0.846 506 L CB -0.010 42.060 42.059 0.018 0.000 1.111 506 L HN 0.652 nan 8.230 nan 0.000 0.475 507 H N 1.944 121.016 119.070 0.004 0.000 2.573 507 H HA 0.428 4.984 4.556 0.000 0.000 0.351 507 H C -0.130 175.200 175.328 0.002 0.000 1.163 507 H CA -1.253 54.799 56.048 0.007 0.000 1.205 507 H CB 2.124 31.891 29.762 0.008 0.000 1.605 507 H HN 0.527 nan 8.280 nan 0.000 0.525 508 I N 0.836 121.475 120.570 0.115 0.000 2.813 508 I HA 0.097 4.267 4.170 0.000 0.000 0.287 508 I C -1.973 174.177 176.117 0.056 0.000 1.196 508 I CA -1.575 59.754 61.300 0.047 0.000 1.421 508 I CB 0.362 38.355 38.000 -0.012 0.000 1.365 508 I HN 0.455 nan 8.210 nan 0.000 0.591 509 P HA 0.126 nan 4.420 nan 0.000 0.231 509 P C -0.543 176.765 177.300 0.014 0.000 1.833 509 P CA -0.143 62.964 63.100 0.012 0.000 1.023 509 P CB -0.065 31.635 31.700 0.000 0.000 1.643 510 D N 1.877 122.294 120.400 0.027 0.000 2.487 510 D HA -0.077 4.563 4.640 0.000 0.000 0.243 510 D C 1.308 177.616 176.300 0.013 0.000 1.154 510 D CA 0.368 54.380 54.000 0.020 0.000 0.876 510 D CB 1.100 41.917 40.800 0.029 0.000 1.161 510 D HN 0.364 nan 8.370 nan 0.000 0.478 511 E N 3.522 123.723 120.200 0.001 0.000 2.418 511 E HA -0.142 4.208 4.350 0.000 0.000 0.197 511 E C 1.203 177.794 176.600 -0.015 0.000 1.026 511 E CA 0.393 56.787 56.400 -0.011 0.000 0.862 511 E CB 0.082 29.770 29.700 -0.020 0.000 0.799 511 E HN 0.389 nan 8.360 nan 0.000 0.518 512 R N -0.013 120.488 120.500 0.002 0.000 2.189 512 R HA -0.012 4.328 4.340 0.000 0.000 0.223 512 R C 1.584 177.924 176.300 0.068 0.000 1.092 512 R CA 0.422 56.528 56.100 0.010 0.000 0.989 512 R CB -0.070 30.273 30.300 0.073 0.000 0.876 512 R HN 0.174 nan 8.270 nan 0.000 0.457 513 L N 0.597 121.859 121.223 0.064 0.000 2.456 513 L HA -0.080 4.261 4.340 0.000 0.000 0.224 513 L C 1.697 178.607 176.870 0.066 0.000 1.148 513 L CA 1.492 56.383 54.840 0.085 0.000 0.825 513 L CB -0.375 41.727 42.059 0.073 0.000 0.937 513 L HN 0.047 nan 8.230 nan 0.000 0.450 514 R N -0.408 120.103 120.500 0.017 0.000 2.334 514 R HA 0.139 4.479 4.340 0.000 0.000 0.216 514 R C 0.389 176.673 176.300 -0.026 0.000 0.905 514 R CA -0.046 56.050 56.100 -0.007 0.000 1.064 514 R CB 0.126 30.410 30.300 -0.027 0.000 1.046 514 R HN 0.328 nan 8.270 nan 0.000 0.508 515 K N 1.082 121.450 120.400 -0.054 0.000 2.295 515 K HA 0.193 4.513 4.320 0.000 0.000 0.270 515 K C -0.139 176.451 176.600 -0.018 0.000 1.011 515 K CA -0.164 56.054 56.287 -0.115 0.000 0.953 515 K CB 1.449 33.712 32.500 -0.396 0.000 0.956 515 K HN -0.256 nan 8.250 nan 0.000 0.477 516 V N 2.621 122.522 119.914 -0.022 0.000 2.406 516 V HA 0.216 4.336 4.120 0.000 0.000 0.272 516 V C 0.276 176.397 176.094 0.046 0.000 1.043 516 V CA -0.707 61.604 62.300 0.018 0.000 0.915 516 V CB 1.003 32.826 31.823 0.001 0.000 0.988 516 V HN 0.890 nan 8.190 nan 0.000 0.466 517 A N 5.811 128.679 122.820 0.080 0.000 2.371 517 A HA 0.499 4.819 4.320 0.000 0.000 0.257 517 A C 0.254 177.872 177.584 0.056 0.000 1.089 517 A CA -0.355 51.740 52.037 0.097 0.000 0.794 517 A CB 0.273 19.323 19.000 0.083 0.000 1.029 517 A HN 0.846 nan 8.150 nan 0.000 0.488 518 K N 2.027 122.460 120.400 0.055 0.000 2.087 518 K HA 0.429 4.749 4.320 0.000 0.000 0.255 518 K C -2.516 174.098 176.600 0.024 0.000 0.988 518 K CA -1.698 54.608 56.287 0.033 0.000 0.915 518 K CB 0.607 33.126 32.500 0.031 0.000 1.043 518 K HN 0.504 nan 8.250 nan 0.000 0.457 519 P HA 0.010 nan 4.420 nan 0.000 0.272 519 P C -0.426 176.881 177.300 0.011 0.000 1.223 519 P CA -0.339 62.767 63.100 0.011 0.000 0.784 519 P CB 0.580 32.284 31.700 0.007 0.000 0.923 520 V N 3.559 123.479 119.914 0.010 0.000 2.521 520 V HA -0.029 4.091 4.120 0.000 0.000 0.286 520 V C 1.883 177.983 176.094 0.011 0.000 1.034 520 V CA 0.617 62.923 62.300 0.011 0.000 1.045 520 V CB -0.223 31.607 31.823 0.012 0.000 0.974 520 V HN 0.598 nan 8.190 nan 0.000 0.480 521 E N 2.918 123.125 120.200 0.011 0.000 2.107 521 E HA -0.046 4.304 4.350 0.000 0.000 0.191 521 E C 0.769 177.376 176.600 0.012 0.000 0.982 521 E CA 0.820 57.227 56.400 0.010 0.000 0.809 521 E CB 0.392 30.098 29.700 0.010 0.000 0.756 521 E HN 0.778 nan 8.360 nan 0.000 0.459 522 E N 0.015 120.224 120.200 0.014 0.000 2.343 522 E HA 0.134 4.484 4.350 0.000 0.000 0.288 522 E C -1.523 175.089 176.600 0.019 0.000 0.907 522 E CA -0.324 56.086 56.400 0.016 0.000 0.792 522 E CB 1.757 31.465 29.700 0.014 0.000 1.275 522 E HN -0.172 nan 8.360 nan 0.000 0.402 523 V N 5.624 125.553 119.914 0.024 0.000 2.341 523 V HA 0.098 4.218 4.120 0.000 0.000 0.248 523 V C 0.162 176.272 176.094 0.026 0.000 1.107 523 V CA -0.097 62.220 62.300 0.029 0.000 1.069 523 V CB -1.124 30.723 31.823 0.039 0.000 1.177 523 V HN 0.547 nan 8.190 nan 0.000 0.492 524 N N 4.106 122.819 118.700 0.022 0.000 2.879 524 N HA 0.604 5.344 4.740 0.000 0.000 0.329 524 N C 1.085 176.607 175.510 0.021 0.000 1.337 524 N CA -0.266 52.796 53.050 0.020 0.000 0.844 524 N CB 0.886 39.383 38.487 0.016 0.000 1.236 524 N HN 0.193 nan 8.380 nan 0.000 0.601 525 A N -0.866 121.965 122.820 0.019 0.000 1.972 525 A HA -0.173 4.147 4.320 0.000 0.000 0.219 525 A C 1.886 179.481 177.584 0.018 0.000 1.169 525 A CA 1.581 53.630 52.037 0.019 0.000 0.635 525 A CB -1.043 17.966 19.000 0.016 0.000 0.810 525 A HN 0.839 nan 8.150 nan 0.000 0.446 526 E N -0.149 120.060 120.200 0.015 0.000 2.051 526 E HA -0.173 4.178 4.350 0.000 0.000 0.192 526 E C 1.726 178.333 176.600 0.012 0.000 0.991 526 E CA 1.298 57.705 56.400 0.012 0.000 0.799 526 E CB -0.131 29.574 29.700 0.008 0.000 0.748 526 E HN 0.475 nan 8.360 nan 0.000 0.449 527 I N 1.387 121.966 120.570 0.014 0.000 2.286 527 I HA -0.238 3.932 4.170 0.000 0.000 0.248 527 I C 2.329 178.460 176.117 0.023 0.000 1.115 527 I CA 1.348 62.656 61.300 0.014 0.000 1.392 527 I CB -1.132 36.878 38.000 0.018 0.000 1.065 527 I HN 0.265 nan 8.210 nan 0.000 0.418 528 Q N -0.138 119.680 119.800 0.031 0.000 2.230 528 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 528 Q C 2.310 178.338 176.000 0.048 0.000 0.963 528 Q CA 0.831 56.661 55.803 0.045 0.000 0.866 528 Q CB -0.075 28.689 28.738 0.043 0.000 0.931 528 Q HN 0.430 nan 8.270 nan 0.000 0.452 529 R N 0.891 121.412 120.500 0.033 0.000 2.073 529 R HA -0.082 4.258 4.340 0.000 0.000 0.229 529 R C 2.059 178.375 176.300 0.027 0.000 1.120 529 R CA 0.911 57.030 56.100 0.032 0.000 0.967 529 R CB -0.092 30.221 30.300 0.021 0.000 0.862 529 R HN 0.191 nan 8.270 nan 0.000 0.436 530 I N 0.399 120.976 120.570 0.012 0.000 2.163 530 I HA -0.283 3.887 4.170 0.000 0.000 0.243 530 I C 2.231 178.340 176.117 -0.012 0.000 1.085 530 I CA 1.126 62.421 61.300 -0.009 0.000 1.347 530 I CB -0.183 37.803 38.000 -0.023 0.000 1.044 530 I HN 0.056 nan 8.210 nan 0.000 0.408 531 V N 0.749 120.668 119.914 0.010 0.000 2.343 531 V HA -0.303 3.817 4.120 0.000 0.000 0.247 531 V C 2.030 178.184 176.094 0.101 0.000 1.051 531 V CA 2.054 64.364 62.300 0.016 0.000 1.036 531 V CB -0.630 31.241 31.823 0.080 0.000 0.654 531 V HN 0.409 nan 8.190 nan 0.000 0.451 532 D N -0.273 120.211 120.400 0.140 0.000 2.144 532 D HA -0.126 4.514 4.640 0.000 0.000 0.200 532 D C 1.909 178.301 176.300 0.152 0.000 0.978 532 D CA 1.135 55.252 54.000 0.194 0.000 0.833 532 D CB -0.313 40.563 40.800 0.127 0.000 0.961 532 D HN 0.408 nan 8.370 nan 0.000 0.470 533 D N 0.001 120.446 120.400 0.075 0.000 2.144 533 D HA -0.073 4.567 4.640 0.000 0.000 0.200 533 D C 2.153 178.463 176.300 0.018 0.000 0.978 533 D CA 0.564 54.592 54.000 0.046 0.000 0.833 533 D CB -0.184 40.625 40.800 0.014 0.000 0.961 533 D HN 0.234 nan 8.370 nan 0.000 0.470 534 M N -0.563 119.013 119.600 -0.040 0.000 2.117 534 M HA -0.138 4.342 4.480 0.000 0.000 0.262 534 M C 1.900 178.089 176.300 -0.185 0.000 1.065 534 M CA 1.042 56.258 55.300 -0.141 0.000 1.114 534 M CB -0.190 32.271 32.600 -0.232 0.000 1.361 534 M HN -0.058 nan 8.290 nan 0.000 0.408 535 F N 0.624 120.528 119.950 -0.076 0.000 2.102 535 F HA -0.222 4.305 4.527 0.000 0.000 0.298 535 F C 2.506 178.264 175.800 -0.070 0.000 1.105 535 F CA 1.892 59.802 58.000 -0.150 0.000 1.239 535 F CB -0.730 38.267 39.000 -0.006 0.000 0.991 535 F HN 0.227 nan 8.300 nan 0.000 0.474 536 E N -0.461 119.893 120.200 0.256 0.000 2.085 536 E HA -0.200 4.150 4.350 0.000 0.000 0.194 536 E C 1.973 178.655 176.600 0.138 0.000 0.994 536 E CA 1.958 58.491 56.400 0.222 0.000 0.801 536 E CB -0.110 29.679 29.700 0.148 0.000 0.743 536 E HN 0.304 nan 8.360 nan 0.000 0.453 537 T N 0.806 115.393 114.554 0.055 0.000 2.777 537 T HA -0.143 4.207 4.350 0.000 0.000 0.266 537 T C 1.770 176.470 174.700 0.000 0.000 1.040 537 T CA 1.307 63.418 62.100 0.019 0.000 1.141 537 T CB -0.192 68.663 68.868 -0.020 0.000 0.868 537 T HN 0.250 nan 8.240 nan 0.000 0.444 538 M N -0.090 119.465 119.600 -0.075 0.000 2.132 538 M HA -0.112 4.369 4.480 0.000 0.000 0.263 538 M C 1.803 178.065 176.300 -0.064 0.000 1.065 538 M CA 1.724 56.943 55.300 -0.134 0.000 1.122 538 M CB -0.187 32.239 32.600 -0.290 0.000 1.365 538 M HN 0.233 nan 8.290 nan 0.000 0.411 539 Y N 0.139 120.493 120.300 0.091 0.000 2.242 539 Y HA -0.043 4.507 4.550 0.000 0.000 0.291 539 Y C 2.675 178.604 175.900 0.048 0.000 1.137 539 Y CA 1.202 59.346 58.100 0.072 0.000 1.181 539 Y CB -1.366 37.140 38.460 0.077 0.000 0.989 539 Y HN 0.348 nan 8.280 nan 0.000 0.527 540 A N 0.314 123.251 122.820 0.196 0.000 1.883 540 A HA -0.179 4.141 4.320 0.000 0.000 0.217 540 A C 1.965 179.601 177.584 0.087 0.000 1.186 540 A CA 1.880 53.988 52.037 0.117 0.000 0.624 540 A CB -0.461 18.591 19.000 0.088 0.000 0.822 540 A HN 0.418 nan 8.150 nan 0.000 0.444 541 E N -0.161 120.083 120.200 0.073 0.000 2.502 541 E HA 0.009 4.359 4.350 0.000 0.000 0.194 541 E C -0.552 176.083 176.600 0.060 0.000 1.062 541 E CA 0.456 56.892 56.400 0.060 0.000 0.867 541 E CB -0.188 29.541 29.700 0.048 0.000 0.888 541 E HN 0.724 nan 8.360 nan 0.000 0.510 542 E N -0.097 120.152 120.200 0.081 0.000 2.320 542 E HA -0.159 4.191 4.350 0.000 0.000 0.234 542 E C 0.331 176.964 176.600 0.055 0.000 1.183 542 E CA 0.405 56.856 56.400 0.085 0.000 0.713 542 E CB -1.792 27.950 29.700 0.069 0.000 1.226 542 E HN 0.294 nan 8.360 nan 0.000 0.382 543 G N 0.398 109.217 108.800 0.031 0.000 2.511 543 G HA2 0.609 4.569 3.960 0.000 0.000 0.316 543 G HA3 0.609 4.569 3.960 0.000 0.000 0.316 543 G C 0.881 175.776 174.900 -0.008 0.000 1.210 543 G CA -0.292 44.808 45.100 0.000 0.000 0.969 543 G HN 0.274 nan 8.290 nan 0.000 0.492 544 I N -2.779 117.776 120.570 -0.026 0.000 4.082 544 I HA 0.521 4.691 4.170 0.000 0.000 0.337 544 I C 0.613 176.707 176.117 -0.039 0.000 1.352 544 I CA -0.263 61.028 61.300 -0.017 0.000 1.097 544 I CB 0.708 38.704 38.000 -0.007 0.000 1.048 544 I HN 0.510 nan 8.210 nan 0.000 0.393 545 G N 1.673 110.435 108.800 -0.064 0.000 2.718 545 G HA2 0.655 4.615 3.960 0.000 0.000 0.295 545 G HA3 0.655 4.615 3.960 0.000 0.000 0.295 545 G C -2.221 172.637 174.900 -0.070 0.000 1.421 545 G CA -0.539 44.523 45.100 -0.062 0.000 0.902 545 G HN 0.066 nan 8.290 nan 0.000 0.501 546 L N 0.608 121.771 121.223 -0.100 0.000 2.513 546 L HA 0.851 5.191 4.340 0.000 0.000 0.261 546 L C -0.305 176.495 176.870 -0.116 0.000 0.945 546 L CA -0.430 54.340 54.840 -0.116 0.000 0.848 546 L CB 1.924 43.881 42.059 -0.171 0.000 1.334 546 L HN 1.138 nan 8.230 nan 0.000 0.407 547 A N 2.976 125.724 122.820 -0.120 0.000 2.320 547 A HA 0.802 5.122 4.320 0.000 0.000 0.334 547 A C 0.912 178.415 177.584 -0.135 0.000 1.147 547 A CA -0.002 51.980 52.037 -0.091 0.000 0.820 547 A CB 1.410 20.406 19.000 -0.008 0.000 1.218 547 A HN 1.264 nan 8.150 nan 0.000 0.482 548 A N 0.695 123.448 122.820 -0.111 0.000 1.933 548 A HA -0.090 4.230 4.320 0.000 0.000 0.218 548 A C 2.179 179.650 177.584 -0.188 0.000 1.175 548 A CA 2.635 54.587 52.037 -0.141 0.000 0.628 548 A CB -1.067 17.860 19.000 -0.121 0.000 0.814 548 A HN 1.408 nan 8.150 nan 0.000 0.444 549 T N -1.067 113.400 114.554 -0.144 0.000 2.977 549 T HA -0.166 4.184 4.350 0.000 0.000 0.271 549 T C 1.742 176.381 174.700 -0.102 0.000 1.105 549 T CA 1.745 63.768 62.100 -0.128 0.000 1.116 549 T CB -0.428 68.501 68.868 0.101 0.000 0.878 549 T HN 0.655 nan 8.240 nan 0.000 0.509 550 Q N 0.278 119.980 119.800 -0.164 0.000 2.311 550 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 550 Q C 1.855 177.794 176.000 -0.101 0.000 0.954 550 Q CA 1.169 56.880 55.803 -0.154 0.000 0.885 550 Q CB 0.177 28.773 28.738 -0.238 0.000 0.963 550 Q HN 0.671 nan 8.270 nan 0.000 0.471 551 V N -3.075 116.764 119.914 -0.126 0.000 3.121 551 V HA 0.229 4.349 4.120 0.000 0.000 0.344 551 V C -0.267 175.751 176.094 -0.127 0.000 1.390 551 V CA 0.049 62.285 62.300 -0.106 0.000 1.177 551 V CB 0.152 31.915 31.823 -0.100 0.000 1.163 551 V HN 0.155 nan 8.190 nan 0.000 0.484 552 D N 0.491 120.792 120.400 -0.165 0.000 2.870 552 D HA -0.206 4.434 4.640 0.000 0.000 0.228 552 D C -0.308 175.749 176.300 -0.406 0.000 1.147 552 D CA 1.054 54.936 54.000 -0.197 0.000 0.757 552 D CB -1.385 39.407 40.800 -0.014 0.000 1.091 552 D HN 0.716 nan 8.370 nan 0.000 0.429 553 I N 1.305 121.555 120.570 -0.534 0.000 2.382 553 I HA 0.164 4.334 4.170 0.000 0.000 0.285 553 I C 0.237 176.030 176.117 -0.540 0.000 1.007 553 I CA -0.756 60.292 61.300 -0.419 0.000 1.142 553 I CB 1.411 39.288 38.000 -0.205 0.000 1.289 553 I HN 0.017 nan 8.210 nan 0.000 0.453 554 H N 6.529 125.592 119.070 -0.012 0.000 2.553 554 H HA 0.389 4.945 4.556 0.000 0.000 0.222 554 H C -0.517 174.808 175.328 -0.005 0.000 1.779 554 H CA -0.076 55.967 56.048 -0.008 0.000 1.241 554 H CB 0.192 29.951 29.762 -0.006 0.000 1.647 554 H HN 0.578 nan 8.280 nan 0.000 0.523 555 Q N 0.507 120.303 119.800 -0.006 0.000 2.451 555 Q HA 0.414 4.754 4.340 0.000 0.000 0.281 555 Q C 0.034 176.034 176.000 0.000 0.000 1.099 555 Q CA -1.065 54.742 55.803 0.008 0.000 0.806 555 Q CB 2.587 31.322 28.738 -0.007 0.000 1.419 555 Q HN 0.338 nan 8.270 nan 0.000 0.427 556 R N 1.536 122.041 120.500 0.009 0.000 3.268 556 R HA 0.314 4.654 4.340 0.000 0.000 0.217 556 R C -0.595 175.705 176.300 0.001 0.000 1.568 556 R CA 0.299 56.404 56.100 0.010 0.000 1.322 556 R CB -0.597 29.710 30.300 0.012 0.000 1.280 556 R HN 0.382 nan 8.270 nan 0.000 0.667 557 I N 3.085 123.647 120.570 -0.013 0.000 2.499 557 I HA 0.416 4.586 4.170 0.000 0.000 0.288 557 I C -0.356 175.734 176.117 -0.044 0.000 1.048 557 I CA -0.764 60.522 61.300 -0.025 0.000 1.062 557 I CB 2.142 40.116 38.000 -0.043 0.000 1.238 557 I HN 0.235 nan 8.210 nan 0.000 0.426 558 I N 6.276 126.822 120.570 -0.040 0.000 2.545 558 I HA 0.500 4.670 4.170 0.000 0.000 0.292 558 I C -0.517 175.520 176.117 -0.133 0.000 1.040 558 I CA -1.034 60.230 61.300 -0.061 0.000 1.068 558 I CB 2.422 40.424 38.000 0.004 0.000 1.251 558 I HN 0.304 nan 8.210 nan 0.000 0.424 559 V N 4.471 124.227 119.914 -0.264 0.000 2.628 559 V HA 0.730 4.850 4.120 0.000 0.000 0.306 559 V C -0.636 175.305 176.094 -0.254 0.000 1.045 559 V CA -0.496 61.526 62.300 -0.463 0.000 0.905 559 V CB 1.973 33.014 31.823 -1.303 0.000 0.997 559 V HN 0.599 nan 8.190 nan 0.000 0.436 560 I N 2.580 123.112 120.570 -0.063 0.000 2.686 560 I HA 0.615 4.785 4.170 0.000 0.000 0.295 560 I C -1.626 174.600 176.117 0.182 0.000 1.114 560 I CA -0.212 61.114 61.300 0.042 0.000 1.038 560 I CB 2.471 40.508 38.000 0.060 0.000 1.238 560 I HN 0.766 nan 8.210 nan 0.000 0.420 561 D N 4.214 124.694 120.400 0.132 0.000 2.478 561 D HA 0.266 4.906 4.640 0.000 0.000 0.240 561 D C -0.099 176.266 176.300 0.109 0.000 1.364 561 D CA -0.265 53.835 54.000 0.167 0.000 0.987 561 D CB 2.088 43.054 40.800 0.276 0.000 1.328 561 D HN 0.292 nan 8.370 nan 0.000 0.584 562 V N 1.618 121.581 119.914 0.081 0.000 3.444 562 V HA 0.309 4.429 4.120 0.000 0.000 0.308 562 V C 0.705 176.828 176.094 0.049 0.000 1.371 562 V CA 0.042 62.374 62.300 0.052 0.000 1.141 562 V CB -0.525 31.318 31.823 0.033 0.000 1.037 562 V HN 0.428 nan 8.190 nan 0.000 0.433 563 S N -0.245 115.493 115.700 0.063 0.000 2.592 563 S HA 0.350 4.821 4.470 0.000 0.000 0.271 563 S C 0.725 175.348 174.600 0.039 0.000 1.326 563 S CA 0.030 58.256 58.200 0.044 0.000 1.024 563 S CB 1.614 64.837 63.200 0.039 0.000 0.921 563 S HN 0.456 nan 8.310 nan 0.000 0.527 564 E N 1.190 121.403 120.200 0.022 0.000 2.152 564 E HA -0.045 4.305 4.350 0.000 0.000 0.192 564 E C 1.080 177.685 176.600 0.010 0.000 0.983 564 E CA 0.842 57.251 56.400 0.015 0.000 0.818 564 E CB -0.062 29.642 29.700 0.007 0.000 0.758 564 E HN 0.590 nan 8.360 nan 0.000 0.467 565 N N 0.447 119.149 118.700 0.002 0.000 2.336 565 N HA 0.048 4.788 4.740 0.000 0.000 0.189 565 N C -0.459 175.034 175.510 -0.028 0.000 1.113 565 N CA 0.142 53.183 53.050 -0.015 0.000 0.858 565 N CB 0.506 38.978 38.487 -0.024 0.000 0.970 565 N HN 0.006 nan 8.380 nan 0.000 0.471 566 R N 1.226 121.730 120.500 0.007 0.000 3.525 566 R HA -0.131 4.209 4.340 0.000 0.000 0.276 566 R C -0.832 175.428 176.300 -0.067 0.000 1.116 566 R CA 0.996 57.111 56.100 0.024 0.000 0.745 566 R CB -2.462 27.818 30.300 -0.034 0.000 1.185 566 R HN 0.447 nan 8.270 nan 0.000 0.454 567 D N -1.076 119.306 120.400 -0.031 0.000 2.760 567 D HA 0.120 4.760 4.640 0.000 0.000 0.314 567 D C -0.151 176.124 176.300 -0.040 0.000 1.464 567 D CA -0.312 53.644 54.000 -0.073 0.000 0.797 567 D CB 0.376 41.126 40.800 -0.083 0.000 1.149 567 D HN 0.394 nan 8.370 nan 0.000 0.455 568 E N 1.072 121.279 120.200 0.011 0.000 2.873 568 E HA 0.232 4.582 4.350 0.000 0.000 0.232 568 E C -0.721 175.903 176.600 0.040 0.000 1.123 568 E CA -0.542 55.865 56.400 0.011 0.000 0.809 568 E CB 0.634 30.351 29.700 0.027 0.000 1.366 568 E HN 0.022 nan 8.360 nan 0.000 0.400 569 R N 2.395 122.867 120.500 -0.048 0.000 2.296 569 R HA 0.256 4.596 4.340 0.000 0.000 0.323 569 R C -0.487 175.887 176.300 0.122 0.000 1.067 569 R CA -0.445 55.605 56.100 -0.084 0.000 0.946 569 R CB 0.635 30.541 30.300 -0.656 0.000 0.991 569 R HN 0.244 nan 8.270 nan 0.000 0.448 570 L N 4.098 125.505 121.223 0.307 0.000 2.313 570 L HA 0.381 4.721 4.340 0.000 0.000 0.283 570 L C -1.031 176.011 176.870 0.287 0.000 1.013 570 L CA -0.609 54.361 54.840 0.217 0.000 0.816 570 L CB 1.988 44.136 42.059 0.149 0.000 1.236 570 L HN 0.277 nan 8.230 nan 0.000 0.419 571 V N 6.509 126.562 119.914 0.231 0.000 2.417 571 V HA 0.465 4.585 4.120 0.000 0.000 0.291 571 V C -0.246 175.998 176.094 0.250 0.000 1.024 571 V CA -0.533 61.885 62.300 0.197 0.000 0.861 571 V CB 1.579 33.527 31.823 0.208 0.000 0.985 571 V HN 0.586 nan 8.190 nan 0.000 0.436 572 L N 6.453 127.779 121.223 0.172 0.000 2.316 572 L HA 0.620 4.960 4.340 0.000 0.000 0.280 572 L C -0.693 176.224 176.870 0.079 0.000 1.006 572 L CA -0.268 54.669 54.840 0.160 0.000 0.836 572 L CB 1.450 43.570 42.059 0.101 0.000 1.221 572 L HN 0.469 nan 8.230 nan 0.000 0.418 573 I N 3.853 124.471 120.570 0.080 0.000 2.377 573 I HA 0.308 4.478 4.170 0.000 0.000 0.293 573 I C -0.121 176.000 176.117 0.006 0.000 0.987 573 I CA -0.558 60.766 61.300 0.040 0.000 1.185 573 I CB 1.408 39.441 38.000 0.055 0.000 1.341 573 I HN 0.612 nan 8.210 nan 0.000 0.455 574 N N 3.997 122.696 118.700 -0.001 0.000 2.714 574 N HA -0.121 4.619 4.740 0.000 0.000 0.253 574 N C -2.424 173.062 175.510 -0.040 0.000 1.024 574 N CA 0.237 53.278 53.050 -0.015 0.000 0.726 574 N CB -1.296 37.183 38.487 -0.013 0.000 0.908 574 N HN 0.373 nan 8.380 nan 0.000 0.542 575 P HA 0.145 nan 4.420 nan 0.000 0.271 575 P C -0.353 176.916 177.300 -0.051 0.000 1.218 575 P CA 0.522 63.584 63.100 -0.064 0.000 0.780 575 P CB 0.890 32.570 31.700 -0.034 0.000 0.901 576 E N 1.254 121.413 120.200 -0.068 0.000 2.246 576 E HA 0.346 4.696 4.350 0.000 0.000 0.266 576 E C -0.920 175.654 176.600 -0.044 0.000 0.880 576 E CA -1.081 55.291 56.400 -0.047 0.000 0.762 576 E CB 1.818 31.488 29.700 -0.050 0.000 1.180 576 E HN 0.278 nan 8.360 nan 0.000 0.416 577 L N 4.556 125.764 121.223 -0.025 0.000 2.315 577 L HA 0.176 4.516 4.340 0.000 0.000 0.283 577 L C -0.035 176.824 176.870 -0.017 0.000 1.089 577 L CA 0.448 55.277 54.840 -0.018 0.000 0.833 577 L CB 0.213 42.269 42.059 -0.006 0.000 1.170 577 L HN 0.736 nan 8.230 nan 0.000 0.442 578 L N 3.214 124.425 121.223 -0.020 0.000 2.221 578 L HA 0.302 4.642 4.340 0.000 0.000 0.202 578 L C 0.309 177.174 176.870 -0.008 0.000 1.074 578 L CA 0.406 55.236 54.840 -0.016 0.000 0.795 578 L CB -0.017 42.030 42.059 -0.020 0.000 0.960 578 L HN 0.625 nan 8.230 nan 0.000 0.458 579 E N -0.205 119.992 120.200 -0.005 0.000 2.366 579 E HA 0.437 4.787 4.350 0.000 0.000 0.278 579 E C -1.310 175.290 176.600 0.001 0.000 0.923 579 E CA -0.745 55.654 56.400 -0.001 0.000 0.761 579 E CB 2.452 32.153 29.700 -0.000 0.000 1.231 579 E HN 0.028 nan 8.360 nan 0.000 0.443 580 K N -0.480 119.921 120.400 0.002 0.000 2.512 580 K HA 0.813 5.133 4.320 0.000 0.000 0.263 580 K C -1.163 175.439 176.600 0.002 0.000 0.966 580 K CA -0.901 55.388 56.287 0.002 0.000 0.851 580 K CB 2.159 34.661 32.500 0.003 0.000 1.395 580 K HN 0.526 nan 8.250 nan 0.000 0.440 581 S N -0.354 115.346 115.700 0.001 0.000 2.565 581 S HA 0.813 5.283 4.470 0.000 0.000 0.269 581 S C -0.011 174.588 174.600 -0.002 0.000 1.153 581 S CA -0.154 58.046 58.200 0.000 0.000 0.835 581 S CB 1.157 64.357 63.200 0.001 0.000 1.122 581 S HN 1.756 nan 8.310 nan 0.000 0.462 582 G N 0.600 109.398 108.800 -0.003 0.000 2.796 582 G HA2 0.296 4.256 3.960 0.000 0.000 0.571 582 G HA3 0.296 4.256 3.960 0.000 0.000 0.571 582 G C -1.072 173.823 174.900 -0.009 0.000 1.370 582 G CA -0.045 45.052 45.100 -0.005 0.000 0.856 582 G HN 1.769 nan 8.290 nan 0.000 0.538 583 E N -0.741 119.452 120.200 -0.012 0.000 2.321 583 E HA 0.762 5.112 4.350 0.000 0.000 0.278 583 E C -0.202 176.384 176.600 -0.022 0.000 0.902 583 E CA -0.127 56.262 56.400 -0.018 0.000 0.758 583 E CB 1.507 31.198 29.700 -0.015 0.000 1.213 583 E HN 1.356 nan 8.360 nan 0.000 0.426 584 T N -0.595 113.939 114.554 -0.033 0.000 2.654 584 T HA 0.925 5.275 4.350 0.000 0.000 0.289 584 T C -0.034 174.635 174.700 -0.051 0.000 1.062 584 T CA -0.744 61.334 62.100 -0.036 0.000 1.041 584 T CB 1.854 70.701 68.868 -0.035 0.000 1.417 584 T HN 0.842 nan 8.240 nan 0.000 0.510 585 G N -0.410 108.358 108.800 -0.053 0.000 2.658 585 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 585 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 585 G C -2.144 172.716 174.900 -0.067 0.000 1.481 585 G CA -0.497 44.561 45.100 -0.070 0.000 0.931 585 G HN 0.696 nan 8.290 nan 0.000 0.573 586 I N 0.017 120.536 120.570 -0.085 0.000 2.969 586 I HA 0.406 4.576 4.170 0.000 0.000 0.307 586 I C -0.058 175.987 176.117 -0.119 0.000 1.149 586 I CA -0.783 60.465 61.300 -0.086 0.000 1.008 586 I CB 2.555 40.507 38.000 -0.080 0.000 1.232 586 I HN 0.531 nan 8.210 nan 0.000 0.435 587 E N 4.268 124.400 120.200 -0.115 0.000 2.104 587 E HA 0.127 4.477 4.350 0.000 0.000 0.278 587 E C -0.838 175.632 176.600 -0.216 0.000 1.127 587 E CA -0.022 56.285 56.400 -0.154 0.000 0.897 587 E CB 0.332 29.969 29.700 -0.105 0.000 1.043 587 E HN 0.393 nan 8.360 nan 0.000 0.410 588 E N 1.449 121.435 120.200 -0.357 0.000 2.301 588 E HA 0.326 4.676 4.350 0.000 0.000 0.275 588 E C 0.208 176.492 176.600 -0.526 0.000 1.030 588 E CA -0.486 55.662 56.400 -0.421 0.000 0.852 588 E CB 1.408 30.845 29.700 -0.439 0.000 1.060 588 E HN 0.489 nan 8.360 nan 0.000 0.401 589 G N 0.518 109.156 108.800 -0.269 0.000 2.601 589 G HA2 0.526 4.486 3.960 0.000 0.000 0.317 589 G HA3 0.526 4.486 3.960 0.000 0.000 0.317 589 G C -1.312 173.660 174.900 0.120 0.000 1.246 589 G CA -0.356 44.704 45.100 -0.066 0.000 1.012 589 G HN 0.611 nan 8.290 nan 0.000 0.494 590 C N 0.074 119.539 119.300 0.276 0.000 3.046 590 C HA 0.354 4.814 4.460 0.000 0.000 0.388 590 C C 1.390 176.493 174.990 0.188 0.000 1.041 590 C CA -0.670 58.554 59.018 0.342 0.000 1.241 590 C CB 0.124 28.239 27.740 0.625 0.000 1.638 590 C HN 0.725 nan 8.230 nan 0.000 0.539 591 L N 2.960 124.260 121.223 0.129 0.000 2.265 591 L HA -0.033 4.307 4.340 0.000 0.000 0.215 591 L C 2.141 179.043 176.870 0.054 0.000 1.117 591 L CA 1.400 56.282 54.840 0.070 0.000 0.782 591 L CB -0.211 41.881 42.059 0.055 0.000 0.914 591 L HN 0.783 nan 8.230 nan 0.000 0.441 592 S N -0.542 115.214 115.700 0.093 0.000 2.558 592 S HA 0.245 4.715 4.470 0.000 0.000 0.217 592 S C 0.978 175.559 174.600 -0.031 0.000 0.975 592 S CA 0.249 58.504 58.200 0.091 0.000 0.912 592 S CB 0.219 63.491 63.200 0.120 0.000 0.776 592 S HN 0.257 nan 8.310 nan 0.000 0.526 593 I N 2.827 123.381 120.570 -0.027 0.000 2.905 593 I HA 0.245 4.415 4.170 0.000 0.000 0.297 593 I C -2.804 173.285 176.117 -0.048 0.000 1.358 593 I CA -2.188 59.072 61.300 -0.067 0.000 0.975 593 I CB 1.130 39.080 38.000 -0.084 0.000 1.857 593 I HN -0.160 nan 8.210 nan 0.000 0.612 594 P HA 0.041 nan 4.420 nan 0.000 0.267 594 P C 0.194 177.472 177.300 -0.038 0.000 1.205 594 P CA 0.732 63.753 63.100 -0.132 0.000 0.765 594 P CB 0.658 32.201 31.700 -0.263 0.000 0.828 595 E N -1.315 118.889 120.200 0.007 0.000 3.916 595 E HA -0.191 4.159 4.350 0.000 0.000 0.331 595 E C -0.055 176.575 176.600 0.050 0.000 0.729 595 E CA 0.806 57.221 56.400 0.024 0.000 1.222 595 E CB -0.898 28.810 29.700 0.012 0.000 1.633 595 E HN 0.578 nan 8.360 nan 0.000 0.437 596 Q N 0.298 120.154 119.800 0.093 0.000 2.226 596 Q HA 0.679 5.019 4.340 0.000 0.000 0.256 596 Q C -0.279 175.845 176.000 0.206 0.000 0.962 596 Q CA -0.159 55.735 55.803 0.152 0.000 0.887 596 Q CB 1.894 30.743 28.738 0.185 0.000 1.282 596 Q HN 0.127 nan 8.270 nan 0.000 0.449 597 R N -0.273 120.311 120.500 0.141 0.000 2.668 597 R HA 0.847 5.187 4.340 0.000 0.000 0.272 597 R C -1.639 174.641 176.300 -0.033 0.000 1.019 597 R CA -0.422 55.664 56.100 -0.023 0.000 0.894 597 R CB 2.200 32.465 30.300 -0.057 0.000 1.228 597 R HN 0.748 nan 8.270 nan 0.000 0.460 598 A N 2.416 125.094 122.820 -0.236 0.000 2.589 598 A HA 0.425 4.745 4.320 0.000 0.000 0.296 598 A C -1.710 175.766 177.584 -0.179 0.000 1.062 598 A CA -0.701 51.283 52.037 -0.089 0.000 0.686 598 A CB 1.312 20.406 19.000 0.157 0.000 1.282 598 A HN 0.688 nan 8.150 nan 0.000 0.404 599 L N 2.068 123.241 121.223 -0.084 0.000 2.416 599 L HA 0.612 4.952 4.340 0.000 0.000 0.272 599 L C -0.985 175.843 176.870 -0.070 0.000 1.161 599 L CA -0.057 54.730 54.840 -0.089 0.000 0.845 599 L CB 0.749 42.777 42.059 -0.053 0.000 1.119 599 L HN 0.508 nan 8.230 nan 0.000 0.464 600 V N 5.802 125.644 119.914 -0.120 0.000 2.760 600 V HA 0.420 4.540 4.120 0.000 0.000 0.309 600 V C -2.246 173.727 176.094 -0.200 0.000 1.077 600 V CA -1.523 60.678 62.300 -0.164 0.000 0.910 600 V CB 2.144 33.829 31.823 -0.229 0.000 1.008 600 V HN 0.722 nan 8.190 nan 0.000 0.424 601 P HA 0.363 nan 4.420 nan 0.000 0.271 601 P C -0.797 176.377 177.300 -0.211 0.000 1.226 601 P CA -0.159 62.848 63.100 -0.155 0.000 0.765 601 P CB 0.439 32.090 31.700 -0.082 0.000 0.835 602 R N 1.759 122.180 120.500 -0.132 0.000 2.867 602 R HA 0.727 5.067 4.340 0.000 0.000 0.268 602 R C -0.478 175.788 176.300 -0.056 0.000 1.014 602 R CA -1.238 54.798 56.100 -0.107 0.000 0.946 602 R CB 1.682 31.926 30.300 -0.094 0.000 1.208 602 R HN 0.444 nan 8.270 nan 0.000 0.477 603 A N 0.658 123.456 122.820 -0.037 0.000 2.425 603 A HA 0.075 4.395 4.320 0.000 0.000 0.249 603 A C 1.153 178.726 177.584 -0.019 0.000 1.084 603 A CA 0.007 52.032 52.037 -0.020 0.000 0.781 603 A CB 0.277 19.272 19.000 -0.009 0.000 1.019 603 A HN 0.865 nan 8.150 nan 0.000 0.490 604 E N 0.980 121.172 120.200 -0.014 0.000 2.107 604 E HA -0.045 4.305 4.350 0.000 0.000 0.191 604 E C 0.190 176.787 176.600 -0.005 0.000 0.982 604 E CA 0.874 57.267 56.400 -0.012 0.000 0.809 604 E CB 0.067 29.761 29.700 -0.010 0.000 0.756 604 E HN 0.551 nan 8.360 nan 0.000 0.459 605 K N 0.429 120.828 120.400 -0.002 0.000 2.371 605 K HA 0.447 4.767 4.320 0.000 0.000 0.251 605 K C -1.697 174.906 176.600 0.005 0.000 0.934 605 K CA -0.640 55.649 56.287 0.003 0.000 0.798 605 K CB 2.645 35.147 32.500 0.004 0.000 1.204 605 K HN -0.109 nan 8.250 nan 0.000 0.427 606 V N 2.855 122.774 119.914 0.009 0.000 2.808 606 V HA 0.361 4.481 4.120 0.000 0.000 0.308 606 V C -1.183 174.918 176.094 0.012 0.000 1.099 606 V CA -0.822 61.484 62.300 0.009 0.000 0.920 606 V CB 2.270 34.100 31.823 0.012 0.000 1.014 606 V HN 0.658 nan 8.190 nan 0.000 0.425 607 K N 5.746 126.150 120.400 0.006 0.000 2.413 607 K HA 0.722 5.042 4.320 0.000 0.000 0.257 607 K C -1.117 175.476 176.600 -0.011 0.000 0.946 607 K CA -0.531 55.759 56.287 0.004 0.000 0.823 607 K CB 1.498 34.000 32.500 0.003 0.000 1.109 607 K HN 0.703 nan 8.250 nan 0.000 0.427 608 I N -0.250 120.307 120.570 -0.022 0.000 2.846 608 I HA 0.595 4.765 4.170 0.000 0.000 0.307 608 I C -0.849 175.188 176.117 -0.133 0.000 1.053 608 I CA -1.050 60.212 61.300 -0.064 0.000 1.050 608 I CB 2.075 40.038 38.000 -0.061 0.000 1.239 608 I HN 0.409 nan 8.210 nan 0.000 0.439 609 R N 2.901 123.299 120.500 -0.170 0.000 2.514 609 R HA 0.907 5.247 4.340 0.000 0.000 0.301 609 R C -0.995 175.093 176.300 -0.353 0.000 0.962 609 R CA -0.799 55.146 56.100 -0.258 0.000 0.882 609 R CB 2.028 32.239 30.300 -0.148 0.000 1.143 609 R HN 0.985 nan 8.270 nan 0.000 0.452 610 A N 3.079 125.526 122.820 -0.622 0.000 2.588 610 A HA 0.559 4.879 4.320 0.000 0.000 0.290 610 A C -1.564 175.772 177.584 -0.413 0.000 1.136 610 A CA -0.769 50.958 52.037 -0.516 0.000 0.681 610 A CB 1.212 19.894 19.000 -0.530 0.000 1.282 610 A HN 0.549 nan 8.150 nan 0.000 0.421 611 L N 1.574 122.750 121.223 -0.077 0.000 2.325 611 L HA 0.432 4.772 4.340 0.000 0.000 0.279 611 L C 0.053 177.131 176.870 0.346 0.000 1.054 611 L CA -0.959 53.959 54.840 0.130 0.000 0.804 611 L CB 1.315 43.421 42.059 0.078 0.000 1.200 611 L HN 0.961 nan 8.230 nan 0.000 0.436 612 D N 1.389 122.038 120.400 0.416 0.000 2.425 612 D HA 0.049 4.689 4.640 0.000 0.000 0.274 612 D C 0.942 177.336 176.300 0.156 0.000 1.242 612 D CA -0.475 53.693 54.000 0.280 0.000 1.060 612 D CB 0.504 41.349 40.800 0.075 0.000 1.112 612 D HN 0.363 nan 8.370 nan 0.000 0.561 613 R N -0.996 119.570 120.500 0.109 0.000 2.237 613 R HA -0.085 4.255 4.340 0.000 0.000 0.219 613 R C 0.290 176.632 176.300 0.069 0.000 1.080 613 R CA 0.923 57.079 56.100 0.093 0.000 0.995 613 R CB -0.025 30.332 30.300 0.096 0.000 0.875 613 R HN 0.401 nan 8.270 nan 0.000 0.462 614 D N -1.114 119.324 120.400 0.062 0.000 2.339 614 D HA 0.090 4.730 4.640 0.000 0.000 0.217 614 D C 0.899 177.233 176.300 0.057 0.000 1.050 614 D CA 0.930 54.960 54.000 0.050 0.000 0.856 614 D CB 0.800 41.623 40.800 0.037 0.000 0.922 614 D HN 0.450 nan 8.370 nan 0.000 0.518 615 G N 1.557 110.402 108.800 0.076 0.000 2.143 615 G HA2 -0.305 3.655 3.960 0.000 0.000 0.249 615 G HA3 -0.305 3.655 3.960 0.000 0.000 0.249 615 G C 0.156 175.104 174.900 0.081 0.000 0.981 615 G CA -0.033 45.111 45.100 0.073 0.000 0.665 615 G HN 0.305 nan 8.290 nan 0.000 0.528 616 K N 1.109 121.570 120.400 0.101 0.000 2.234 616 K HA 0.456 4.776 4.320 0.000 0.000 0.282 616 K C -2.521 174.187 176.600 0.180 0.000 1.039 616 K CA -1.822 54.532 56.287 0.111 0.000 0.928 616 K CB 1.224 33.779 32.500 0.092 0.000 1.039 616 K HN 0.060 nan 8.250 nan 0.000 0.470 617 P HA 0.085 nan 4.420 nan 0.000 0.271 617 P C -1.073 176.361 177.300 0.223 0.000 1.218 617 P CA -0.202 62.964 63.100 0.110 0.000 0.780 617 P CB 0.325 32.049 31.700 0.041 0.000 0.901 618 F N -1.529 118.431 119.950 0.017 0.000 2.668 618 F HA 0.626 5.153 4.527 0.000 0.000 0.309 618 F C -1.000 174.810 175.800 0.017 0.000 1.117 618 F CA -1.172 56.838 58.000 0.017 0.000 0.951 618 F CB 1.427 40.440 39.000 0.020 0.000 1.323 618 F HN 0.157 nan 8.300 nan 0.000 0.451 619 E N 1.617 121.895 120.200 0.129 0.000 2.207 619 E HA 0.683 5.033 4.350 0.000 0.000 0.270 619 E C -1.923 174.784 176.600 0.179 0.000 0.927 619 E CA -1.224 55.194 56.400 0.030 0.000 0.799 619 E CB 2.892 32.608 29.700 0.027 0.000 1.172 619 E HN 0.658 nan 8.360 nan 0.000 0.404 620 L N 1.539 122.827 121.223 0.108 0.000 2.516 620 L HA 0.318 4.658 4.340 0.000 0.000 0.267 620 L C -1.311 175.607 176.870 0.079 0.000 0.957 620 L CA -0.186 54.748 54.840 0.158 0.000 0.860 620 L CB 1.905 44.124 42.059 0.267 0.000 1.265 620 L HN 0.463 nan 8.230 nan 0.000 0.403 621 E N 3.496 123.737 120.200 0.068 0.000 2.197 621 E HA 0.781 5.131 4.350 0.000 0.000 0.281 621 E C -1.003 175.624 176.600 0.046 0.000 0.995 621 E CA -0.669 55.757 56.400 0.044 0.000 0.808 621 E CB 1.780 31.500 29.700 0.034 0.000 1.093 621 E HN 0.749 nan 8.360 nan 0.000 0.394 622 A N 3.343 126.185 122.820 0.037 0.000 2.475 622 A HA 0.587 4.907 4.320 0.000 0.000 0.301 622 A C -1.244 176.353 177.584 0.022 0.000 1.059 622 A CA -0.830 51.228 52.037 0.034 0.000 0.710 622 A CB 1.363 20.389 19.000 0.043 0.000 1.288 622 A HN 0.684 nan 8.150 nan 0.000 0.408 623 D N -0.194 120.216 120.400 0.017 0.000 2.801 623 D HA 0.750 5.390 4.640 0.000 0.000 0.277 623 D C 0.768 177.071 176.300 0.006 0.000 1.125 623 D CA 0.167 54.173 54.000 0.009 0.000 1.102 623 D CB -0.050 40.754 40.800 0.007 0.000 1.400 623 D HN 1.743 nan 8.370 nan 0.000 0.601 624 G N -0.575 108.225 108.800 -0.000 0.000 2.582 624 G HA2 -0.323 3.637 3.960 0.000 0.000 0.288 624 G HA3 -0.323 3.637 3.960 0.000 0.000 0.288 624 G C 0.785 175.681 174.900 -0.007 0.000 1.247 624 G CA 0.308 45.406 45.100 -0.004 0.000 0.972 624 G HN 0.719 nan 8.290 nan 0.000 0.557 625 L N -0.146 121.072 121.223 -0.008 0.000 2.046 625 L HA 0.001 4.341 4.340 0.000 0.000 0.208 625 L C 3.013 179.880 176.870 -0.004 0.000 1.077 625 L CA 2.235 57.068 54.840 -0.013 0.000 0.747 625 L CB -0.568 41.484 42.059 -0.012 0.000 0.896 625 L HN 0.626 nan 8.230 nan 0.000 0.432 626 L N -0.351 120.878 121.223 0.009 0.000 2.012 626 L HA -0.243 4.097 4.340 0.000 0.000 0.210 626 L C 2.719 179.604 176.870 0.024 0.000 1.073 626 L CA 1.649 56.502 54.840 0.022 0.000 0.748 626 L CB -0.474 41.605 42.059 0.033 0.000 0.891 626 L HN 0.337 nan 8.230 nan 0.000 0.431 627 A N 0.007 122.837 122.820 0.017 0.000 1.908 627 A HA -0.230 4.090 4.320 0.000 0.000 0.218 627 A C 2.086 179.678 177.584 0.012 0.000 1.181 627 A CA 1.708 53.755 52.037 0.016 0.000 0.627 627 A CB -0.627 18.378 19.000 0.009 0.000 0.818 627 A HN 0.477 nan 8.150 nan 0.000 0.445 628 I N -0.867 119.703 120.570 0.001 0.000 2.252 628 I HA -0.298 3.872 4.170 0.000 0.000 0.245 628 I C 2.504 178.635 176.117 0.023 0.000 1.102 628 I CA 1.033 62.330 61.300 -0.005 0.000 1.385 628 I CB -0.404 37.578 38.000 -0.029 0.000 1.064 628 I HN 0.384 nan 8.210 nan 0.000 0.414 629 C N 0.734 120.041 119.300 0.012 0.000 2.432 629 C HA -0.145 4.315 4.460 0.000 0.000 0.277 629 C C 2.730 177.765 174.990 0.076 0.000 1.249 629 C CA 0.629 59.658 59.018 0.018 0.000 1.725 629 C CB -0.781 26.957 27.740 -0.004 0.000 2.028 629 C HN 0.424 nan 8.230 nan 0.000 0.477 630 I N 0.459 121.066 120.570 0.062 0.000 2.226 630 I HA -0.288 3.883 4.170 0.000 0.000 0.245 630 I C 2.688 178.850 176.117 0.075 0.000 1.100 630 I CA 1.632 62.973 61.300 0.069 0.000 1.374 630 I CB -0.580 37.452 38.000 0.054 0.000 1.057 630 I HN 0.493 nan 8.210 nan 0.000 0.413 631 Q N -0.450 119.387 119.800 0.062 0.000 2.050 631 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 631 Q C 2.134 178.177 176.000 0.071 0.000 0.980 631 Q CA 1.972 57.805 55.803 0.050 0.000 0.840 631 Q CB -0.402 28.347 28.738 0.019 0.000 0.898 631 Q HN 0.589 nan 8.270 nan 0.000 0.424 632 H N 0.637 119.703 119.070 -0.008 0.000 2.319 632 H HA -0.152 4.404 4.556 0.000 0.000 0.297 632 H C 1.813 177.143 175.328 0.003 0.000 1.097 632 H CA 1.717 57.759 56.048 -0.010 0.000 1.285 632 H CB 0.355 30.122 29.762 0.008 0.000 1.368 632 H HN 0.127 nan 8.280 nan 0.000 0.495 633 E N 0.171 120.544 120.200 0.288 0.000 2.107 633 E HA -0.129 4.221 4.350 0.000 0.000 0.191 633 E C 2.360 179.060 176.600 0.167 0.000 0.982 633 E CA 0.878 57.456 56.400 0.296 0.000 0.809 633 E CB -0.187 29.637 29.700 0.207 0.000 0.756 633 E HN 0.647 nan 8.360 nan 0.000 0.459 634 M N 0.647 120.305 119.600 0.096 0.000 2.229 634 M HA -0.144 4.336 4.480 0.000 0.000 0.264 634 M C 1.453 177.777 176.300 0.041 0.000 1.063 634 M CA 1.050 56.387 55.300 0.062 0.000 1.114 634 M CB -0.166 32.460 32.600 0.042 0.000 1.387 634 M HN -0.089 nan 8.290 nan 0.000 0.420 635 D N -0.309 120.089 120.400 -0.003 0.000 2.123 635 D HA -0.179 4.461 4.640 0.000 0.000 0.196 635 D C 1.903 178.169 176.300 -0.058 0.000 0.992 635 D CA 1.203 55.173 54.000 -0.051 0.000 0.833 635 D CB -0.393 40.338 40.800 -0.116 0.000 0.954 635 D HN 0.337 nan 8.370 nan 0.000 0.455 636 H N 0.131 119.196 119.070 -0.008 0.000 2.353 636 H HA -0.082 4.474 4.556 0.000 0.000 0.298 636 H C 2.244 177.585 175.328 0.021 0.000 1.103 636 H CA 0.786 56.837 56.048 0.005 0.000 1.293 636 H CB -0.418 29.361 29.762 0.028 0.000 1.372 636 H HN 0.223 nan 8.280 nan 0.000 0.501 637 L N 0.912 122.224 121.223 0.149 0.000 2.362 637 L HA -0.076 4.264 4.340 0.000 0.000 0.219 637 L C 1.801 178.713 176.870 0.070 0.000 1.134 637 L CA 0.642 55.542 54.840 0.099 0.000 0.807 637 L CB -0.027 42.074 42.059 0.070 0.000 0.927 637 L HN 0.136 nan 8.230 nan 0.000 0.447 638 V N -4.239 115.705 119.914 0.050 0.000 3.214 638 V HA 0.527 4.647 4.120 0.000 0.000 0.330 638 V C 1.090 177.193 176.094 0.014 0.000 1.403 638 V CA 0.143 62.458 62.300 0.025 0.000 1.143 638 V CB -0.182 31.646 31.823 0.009 0.000 1.098 638 V HN 0.385 nan 8.190 nan 0.000 0.463 639 G N 0.484 109.307 108.800 0.037 0.000 2.160 639 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 639 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 639 G C 0.003 174.894 174.900 -0.016 0.000 1.022 639 G CA 0.459 45.575 45.100 0.026 0.000 0.741 639 G HN 0.618 nan 8.290 nan 0.000 0.508 640 K N -0.485 119.888 120.400 -0.044 0.000 2.164 640 K HA 0.767 5.087 4.320 0.000 0.000 0.258 640 K C 0.209 176.709 176.600 -0.167 0.000 0.951 640 K CA -0.647 55.577 56.287 -0.105 0.000 0.844 640 K CB 1.333 33.774 32.500 -0.099 0.000 1.099 640 K HN 0.185 nan 8.250 nan 0.000 0.435 641 L N 2.821 123.946 121.223 -0.163 0.000 2.323 641 L HA 0.382 4.722 4.340 0.000 0.000 0.265 641 L C 1.035 177.851 176.870 -0.090 0.000 1.012 641 L CA -0.809 53.906 54.840 -0.209 0.000 0.820 641 L CB 0.927 42.874 42.059 -0.186 0.000 1.334 641 L HN 0.687 nan 8.230 nan 0.000 0.427 642 F N 0.475 120.391 119.950 -0.057 0.000 2.333 642 F HA -0.138 4.389 4.527 0.000 0.000 0.300 642 F C 1.955 177.867 175.800 0.187 0.000 1.083 642 F CA 0.980 59.049 58.000 0.114 0.000 1.395 642 F CB -0.685 38.352 39.000 0.062 0.000 1.056 642 F HN 0.494 nan 8.300 nan 0.000 0.529 643 M N -0.602 118.840 119.600 -0.263 0.000 2.476 643 M HA 0.023 4.503 4.480 0.000 0.000 0.262 643 M C 0.723 177.007 176.300 -0.027 0.000 1.079 643 M CA 1.465 56.681 55.300 -0.141 0.000 1.104 643 M CB -0.771 31.635 32.600 -0.323 0.000 1.409 643 M HN -0.088 nan 8.290 nan 0.000 0.467 644 D N 0.760 121.114 120.400 -0.076 0.000 2.264 644 D HA -0.102 4.538 4.640 0.000 0.000 0.208 644 D C 1.253 177.421 176.300 -0.220 0.000 0.966 644 D CA 1.322 55.211 54.000 -0.186 0.000 0.864 644 D CB -0.362 40.247 40.800 -0.319 0.000 0.933 644 D HN 0.576 nan 8.370 nan 0.000 0.499 645 Y N 0.111 120.421 120.300 0.016 0.000 2.511 645 Y HA 0.168 4.718 4.550 0.000 0.000 0.279 645 Y C 1.131 177.051 175.900 0.035 0.000 1.157 645 Y CA 0.028 58.146 58.100 0.029 0.000 1.300 645 Y CB 0.133 38.623 38.460 0.050 0.000 1.052 645 Y HN -0.146 nan 8.280 nan 0.000 0.529 646 L N -0.961 120.352 121.223 0.150 0.000 2.365 646 L HA 0.406 4.746 4.340 0.000 0.000 0.267 646 L C 0.680 177.583 176.870 0.055 0.000 1.033 646 L CA -1.293 53.615 54.840 0.113 0.000 0.802 646 L CB 0.960 43.095 42.059 0.126 0.000 1.267 646 L HN -0.091 nan 8.230 nan 0.000 0.457 647 S N -0.508 115.220 115.700 0.047 0.000 2.584 647 S HA 0.169 4.639 4.470 0.000 0.000 0.270 647 S C -1.963 172.646 174.600 0.014 0.000 1.346 647 S CA -0.881 57.335 58.200 0.026 0.000 1.018 647 S CB 0.821 64.036 63.200 0.025 0.000 0.899 647 S HN 0.400 nan 8.310 nan 0.000 0.542 648 P HA -0.114 nan 4.420 nan 0.000 0.216 648 P C 1.611 178.912 177.300 0.001 0.000 1.150 648 P CA 0.646 63.744 63.100 -0.003 0.000 0.843 648 P CB -0.043 31.654 31.700 -0.006 0.000 0.787 649 L N -0.348 120.879 121.223 0.007 0.000 2.027 649 L HA -0.106 4.234 4.340 0.000 0.000 0.206 649 L C 2.118 178.996 176.870 0.014 0.000 1.074 649 L CA 2.061 56.907 54.840 0.009 0.000 0.745 649 L CB -0.955 41.111 42.059 0.011 0.000 0.898 649 L HN -0.267 nan 8.230 nan 0.000 0.433 650 K N -0.648 119.765 120.400 0.022 0.000 2.063 650 K HA -0.192 4.128 4.320 0.000 0.000 0.208 650 K C 2.170 178.785 176.600 0.025 0.000 1.048 650 K CA 1.972 58.279 56.287 0.034 0.000 0.928 650 K CB -0.190 32.341 32.500 0.052 0.000 0.713 650 K HN 0.496 nan 8.250 nan 0.000 0.442 651 Q N -0.135 119.672 119.800 0.012 0.000 2.124 651 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 651 Q C 2.182 178.174 176.000 -0.015 0.000 0.977 651 Q CA 1.509 57.305 55.803 -0.011 0.000 0.850 651 Q CB -0.063 28.662 28.738 -0.023 0.000 0.901 651 Q HN 0.231 nan 8.270 nan 0.000 0.429 652 Q N 1.044 120.840 119.800 -0.006 0.000 2.079 652 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 652 Q C 1.784 177.783 176.000 -0.000 0.000 0.974 652 Q CA 1.481 57.281 55.803 -0.005 0.000 0.840 652 Q CB 0.058 28.794 28.738 -0.003 0.000 0.898 652 Q HN 0.204 nan 8.270 nan 0.000 0.430 653 R N -0.397 120.107 120.500 0.007 0.000 2.105 653 R HA -0.078 4.262 4.340 0.000 0.000 0.239 653 R C 2.311 178.619 176.300 0.012 0.000 1.135 653 R CA 1.590 57.697 56.100 0.012 0.000 0.967 653 R CB -0.384 29.928 30.300 0.020 0.000 0.861 653 R HN 0.341 nan 8.270 nan 0.000 0.442 654 I N 0.231 120.807 120.570 0.010 0.000 2.252 654 I HA -0.246 3.924 4.170 0.000 0.000 0.245 654 I C 2.494 178.603 176.117 -0.014 0.000 1.102 654 I CA 1.197 62.499 61.300 0.004 0.000 1.385 654 I CB -0.197 37.797 38.000 -0.009 0.000 1.064 654 I HN 0.131 nan 8.210 nan 0.000 0.414 655 R N 0.399 120.886 120.500 -0.021 0.000 2.081 655 R HA -0.207 4.133 4.340 0.000 0.000 0.235 655 R C 2.297 178.594 176.300 -0.006 0.000 1.131 655 R CA 1.506 57.594 56.100 -0.020 0.000 0.960 655 R CB -0.388 29.900 30.300 -0.020 0.000 0.856 655 R HN 0.494 nan 8.270 nan 0.000 0.436 656 Q N 0.401 120.200 119.800 -0.001 0.000 2.084 656 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 656 Q C 1.991 177.996 176.000 0.007 0.000 0.978 656 Q CA 1.460 57.266 55.803 0.004 0.000 0.844 656 Q CB 0.024 28.765 28.738 0.005 0.000 0.898 656 Q HN 0.240 nan 8.270 nan 0.000 0.426 657 K N -0.268 120.136 120.400 0.008 0.000 2.148 657 K HA -0.105 4.215 4.320 0.000 0.000 0.204 657 K C 1.948 178.553 176.600 0.007 0.000 1.050 657 K CA 0.996 57.289 56.287 0.010 0.000 0.942 657 K CB 0.119 32.628 32.500 0.015 0.000 0.724 657 K HN 0.019 nan 8.250 nan 0.000 0.446 658 V N 1.429 121.343 119.914 0.000 0.000 2.453 658 V HA -0.181 3.939 4.120 0.000 0.000 0.247 658 V C 1.753 177.859 176.094 0.021 0.000 1.048 658 V CA 1.620 63.916 62.300 -0.006 0.000 1.049 658 V CB -0.299 31.508 31.823 -0.027 0.000 0.672 658 V HN 0.311 nan 8.190 nan 0.000 0.457 659 E N 0.090 120.303 120.200 0.021 0.000 2.268 659 E HA -0.240 4.110 4.350 0.000 0.000 0.195 659 E C 2.177 178.793 176.600 0.027 0.000 0.995 659 E CA 1.026 57.443 56.400 0.029 0.000 0.836 659 E CB -0.045 29.666 29.700 0.019 0.000 0.763 659 E HN 0.571 nan 8.360 nan 0.000 0.491 660 K N 1.161 121.574 120.400 0.022 0.000 2.098 660 K HA -0.052 4.268 4.320 0.000 0.000 0.203 660 K C 2.139 178.755 176.600 0.026 0.000 1.051 660 K CA 0.359 56.658 56.287 0.021 0.000 0.957 660 K CB 0.073 32.582 32.500 0.016 0.000 0.738 660 K HN 0.056 nan 8.250 nan 0.000 0.447 661 L N 1.342 122.581 121.223 0.027 0.000 2.013 661 L HA -0.246 4.094 4.340 0.000 0.000 0.212 661 L C 1.734 178.635 176.870 0.052 0.000 1.073 661 L CA 1.611 56.471 54.840 0.034 0.000 0.753 661 L CB -0.451 41.624 42.059 0.026 0.000 0.890 661 L HN 0.321 nan 8.230 nan 0.000 0.432 662 D N -1.080 119.360 120.400 0.066 0.000 2.249 662 D HA -0.101 4.539 4.640 0.000 0.000 0.205 662 D C 2.167 178.496 176.300 0.048 0.000 0.962 662 D CA 0.505 54.554 54.000 0.082 0.000 0.860 662 D CB 0.003 40.873 40.800 0.116 0.000 0.955 662 D HN 0.127 nan 8.370 nan 0.000 0.505 663 R N 0.047 120.569 120.500 0.037 0.000 2.094 663 R HA -0.148 4.192 4.340 0.000 0.000 0.239 663 R C 1.842 178.155 176.300 0.023 0.000 1.137 663 R CA 1.120 57.236 56.100 0.025 0.000 0.943 663 R CB -0.137 30.176 30.300 0.021 0.000 0.850 663 R HN 0.070 nan 8.270 nan 0.000 0.433 664 L N 0.889 122.127 121.223 0.025 0.000 2.072 664 L HA -0.073 4.267 4.340 0.000 0.000 0.205 664 L C 2.055 178.940 176.870 0.024 0.000 1.079 664 L CA 1.662 56.516 54.840 0.022 0.000 0.752 664 L CB -0.494 41.578 42.059 0.022 0.000 0.906 664 L HN 0.058 nan 8.230 nan 0.000 0.436 665 K N -0.396 120.023 120.400 0.032 0.000 2.281 665 K HA -0.072 4.248 4.320 0.000 0.000 0.203 665 K C 1.629 178.243 176.600 0.024 0.000 1.046 665 K CA 1.196 57.503 56.287 0.034 0.000 0.938 665 K CB -0.151 32.379 32.500 0.051 0.000 0.737 665 K HN 0.318 nan 8.250 nan 0.000 0.458 666 A N 1.728 124.560 122.820 0.020 0.000 2.308 666 A HA 0.010 4.330 4.320 0.000 0.000 0.217 666 A C 0.070 177.660 177.584 0.011 0.000 1.216 666 A CA -0.423 51.622 52.037 0.013 0.000 0.864 666 A CB -0.196 18.811 19.000 0.011 0.000 0.902 666 A HN 0.263 nan 8.150 nan 0.000 0.499 667 R N 0.464 120.972 120.500 0.012 0.000 2.488 667 R HA 0.366 4.706 4.340 0.000 0.000 0.317 667 R C 0.462 176.766 176.300 0.008 0.000 0.941 667 R CA 0.510 56.617 56.100 0.010 0.000 1.076 667 R CB -0.395 29.911 30.300 0.011 0.000 0.917 667 R HN 0.220 nan 8.270 nan 0.000 0.407 668 A N 0.000 122.824 122.820 0.007 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.040 52.037 0.005 0.000 0.836 668 A CB 0.000 19.003 19.000 0.004 0.000 0.831 668 A HN 0.000 nan 8.150 nan 0.000 0.486